ACIT: Motivation

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Specify the present situation, why we want to create this community, questions we want to address, who is concerned

The need for interpretive methods among the chemical community is constantly increasing due to the ever-growing data accumulation. As a results, recent years witnessed major progress in the development, usage and capabilities of different such methods within chemistry. These developments which led to the formation of many sub-communities offer a very reach spectrum of insights. We believe that it is time for all these sub-communities to join forces and team-up to form a united society. The motivation behind such a society is multi-fold:

• The current state involves availability of many sub-communities with sometimes little and insufficient interaction between them. As a result different methods often developed their own terminology, which is not necessarily consistent with that of other methods, and contributes to confusion. A society of the different sub-communities will facilitate the interactions and is expected to bridge the gap between them and be constructive and beneficial to all.

• Some of these methods are easily approached by chemists and are hence widely used while others are less so due to various reasons. (this first sentence can be removed if we think it sounds to negative) A society will increase the visibility of the different approaches among the chemical community and facilitate their usage.

• Depending on the question asked, some of the methods are suitable while others are not. Furthermore, the knowledge/insight gained by the different methods does not necessarily overlap and in many cases is complementary. Namely, different insights/understanding can be obtained when using different methods. Finally, it is not clear whether all the methods give the same answer or whether there are contradictions. The society aims to clarify these issues.

• A society will allow more intensive interactions between theoreticians and experimentalists

• Some of the new concepts contradict text book knowledge which is widely thought both in high-schools as well as in universities. A society will facilitate making the knowledge more accessible to all.

A more intensive interaction between the various subgroups which can lead to development of improved approaches that will increase their visibility

sometimes using different terminology

***** THIS PAGE NEEDS TO BE TOTALLY REWRITTEN LATER *****

• This point should be reformulate more positively Some interpretative methods and conceptual models are very much used in many areas (population analysis, qualitative MO theory, conceptual DFT, quantum chemical topology methods,...), some others much less so (VB, MPD,...). Why, what can we do ?

• We should know when a method is suited to some area. Is this a problem intrinsic to the field, to the ego of researchers, …, or just ill-defined?
  • comparison between methods : what can of "insight" can we get with the different methods, cannot do with the different methods

• Do all methods give the same answer?

• Andreas: From my perspective the (unattained) aim of the workshops in Xiamen and Aachen was just to discuss these issues. In a friendly way. Should a society not provide a frame for such discussions?

• We believe that developing, teaching and using (new) conceptual models and interpretative methods is necessary to:
  • organize and give sense to the ever-growing data accumulation
  • reach new stages of knowledge and deep understanding in chemistry.

• The sub-communities of researchers working on the development of different classes of interpretative methods and conceptual models (different types of VB, MO models, quantum chemical topology, other “real-space” interpretative methods…) are very small and scattered, with weak interactions between them.

• Need of interaction with “real chemists”, those who need our concepts.

• Question: what about the need of improving teaching chemistry in high schools? In other fields, e.g., biology? Can our concepts build bridges?